2-(azepan-1-yl)acetic acid

• ChemBase ID: 30583
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(CC(=O)O)CCCCCC1
• Canonical SMILES: OC(=O)CN1CCCCCC1
• InChI: InChI=1S/C8H15NO2/c10-8(11)7-9-5-3-1-2-4-6-9/h1-7H2,(H,10,11)
• InChIKey: VVKHVWUCJZPGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)acetic acid
• IUPAC Traditional name: azepan-1-ylacetic acid
• Synonyms: Azepan-1-ylacetic acid; Azepan-1-ylacetic acid; Azepan-1-yl-acetic acid; 2-(azepan-1-yl)acetic acid

Database IDs

• CAS Number: 52703-80-7
• MDL Number: MFCD00462826
• PubChem SID: 160993890
• PubChem CID: 3157319

CALCULATED PROPERTIES

• Acid pKa: 1.9668888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7675767
• LogD (pH = 7.4): -1.7677177
• Log P: -1.7675112
• Molar Refractivity: 42.8157 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.088

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C8H15NO2

DETAILS

Sigma Aldrich - CBR00324

Other Notes
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Legal Information
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